Isoamyl hexanoate

  • Identifiers

    CAS number
    2198-61-0

    Molecular formula
    C11H22O2

    SMILES
    CCCCCC(=O)OCCC(C)C

    Retention indicies (RI)

    • DB5: 1248.0
    • Carbowax: 1451.0

  • Odor profile

    fruity 97.0%
    green 82.27%
    apple 72.59%
    winey 60.08%
    sweet 59.27%
    banana 57.49%
    pineapple 56.83%
    oily 48.8%
    herbal 47.81%
    waxy 45.57%

    Scent© AI

  • Properties

    XLogP3-AA
    3.7 Well soluble in BB, DEP, MMB

    Molecular weight
    186.29 g/mol

    Boiling points

    • 225.00 to 226.00 °C. @ 760.00 mm Hg

    Solubilities

    • Soluble in ethanol and fixed oils, insoluble in glycerol, propylene glycol and water
    • 1ml in 3ml 80% ethanol (in ethanol)

  • Synonyms

    • Isopentyl hexanoate
    • ISOAMYL HEXANOATE
    • 2198-61-0
    • Isoamyl caproate
    • 3-Methylbutyl hexanoate
    • Hexanoic acid, 3-methylbutyl ester
    • Isopentyl caproate
    • Isopentyl-n-hexanoate
    • Hexanoic acid, isopentyl ester
    • Isopentyl alcohol, hexanoate
    • FEMA No. 2075
    • Isoamyl hexanoate (natural)
    • iso-Amyl n-hexanoate
    • 3-methylbutyl caproate
    • 694171CHWH
    • EINECS 218-600-8
    • Caproic acid isopentyl ester
    • BRN 1760611
    • AI3-00573
    • ISOAMYL HEXANOATE [FCC]
    • DTXSID7062245
    • ISOAMYL HEXANOATE [FHFI]
    • CHEBI:87542
    • Hexanoic Acid Isoamyl Ester
    • 3-02-00-00727 (Beilstein Handbook Reference)
    • Hexanoic Acid Isopentyl Ester
    • Iso Amyl Caproate
    • MFCD00027280
    • starbld0009576
    • Fema2075
    • n-Caproic acid isoamyl ester
    • SCHEMBL873505
    • UNII-694171CHWH
    • CHEMBL4647691
    • DTXCID2036582
    • FEMA 2075
    • CAA19861
    • LMFA07010760
    • AKOS015903311
    • LS-14023
    • CS-0328309
    • H0109
    • I0899
    • NS00012659
    • D90799
    • Isoamyl Hexanoate (contains 2-Methylbutyl Hexanoate)
    • Q27159714
    • Hexanoic Acid Isopentyl Ester (contains 2-Methylbutyl Hexanoate)
    • 218-600-8
    • 289-392-4
1 4

Botanical

Name CAS Botanical Proportion
Pistacia lentiscus fruit 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.01%
Pistacia lentiscus (Israel) 1b leaf 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.87%
Pistacia lentiscus (Israel) 1a fruit 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.41%
Gingergrass (India) 5 Cymbopogon martini Stapf., var. sofia, fam. Poaceae (Gramineae) 0.47%
Teucrium flavum (Greece) 1a flower Teucrium flavum L. ssp. hellenicum Rech. fil., fam. Lamiaceae (Labiatae) 0.2%
Pistacia lentiscus (Spain) 3 whole plant 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.4%
Cymbopogon giganteus (Mali) Cymbopogon giganteus (Hochst.) Chiov., fam. Poaceae (Gramineae) 0.2%
Pistacia lentiscus (Italy) 1a CO2-extract 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 2.72%
Pistacia lentiscus (Italy) 2a CO2 extract berry 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 1.79%
Pistacia lentiscus (Italy) 3a CO2 extract leaf 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 2.72%
Osage orange fruit, 1a headspace Maclura pomifera (Raf.) Schneid, fam. Moraceae 0.7%
Teucrium melissoides (Iran) Teucrium melissoides Boiss. et Hauskn. ex Boiss., fam.Lamiaceae (Labiatae) 1.4%
Papaya (Cameroon) headspace of ripe fruit Carica papaya L., 0.01%